Information card for entry 7158696

Structure parameters

• Chemical name: (S)-4-((R)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)-4-phenyl-1,3-dioxolan-2-one
• Formula: C18 H14 Cl N O4
• Calculated formula: C18 H14 Cl N O4
• SMILES: Clc1ccc(cc1)C1=NO[C@H](C1)[C@@]1(COC(=O)O1)c1ccccc1
• Title of publication: Pd-catalysed [3+2]-Cycloaddition towards the generation of bioactive bis-heterocycles/Identification of COX-2 inhibitors via in silico analysis
• Authors of publication: Sathish, Elagandhula; Ansari, Arshad J.; Joshi, Gaurav; Pandit, Akansha; Shukla, Monika; Kumari, Neha; Sharon, Ashoke; Verma, Ved Prakash; Sawant, Devesh M.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.777 ± 0.004 Å
• b: 9.47 ± 0.004 Å
• c: 10.205 ± 0.004 Å
• α: 110.956 ± 0.01°
• β: 90.069 ± 0.01°
• γ: 90.054 ± 0.01°
• Cell volume: 792.1 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No